Fig. 2: Proposed ligand binding regions in the Nurr1 LBD, residues selected for mutagenesis, and effects of mutations on the potency of vidofludimus. | Communications Chemistry

Fig. 2: Proposed ligand binding regions in the Nurr1 LBD, residues selected for mutagenesis, and effects of mutations on the potency of vidofludimus.

From: Structural and mechanistic profiling of Nurr1 modulation by vidofludimus enables structure-guided ligand design

Fig. 2

a The binding region of prostaglandin A1 (PDB ID: 5y4118) and DHI (PDB ID: 6dda19) was mapped on the apo-Nurr1 structure (PDB ID: 1ovl1) in purple. Ligand binding sites in the Nur77 LBD were mapped on the apo-Nurr1 structure (PDB ID: 1ovl1) based on Nur77 bound to cytosporone B (PDB ID: 6kz537) in green, THPN (PDB ID: 4jgv35) in cyan and TMPA and NB1 (PDB ID: 3v3q36 and 8y7l34, respectively) in purple and yellow. Residues selected for site-directed mutagenesis are labeled and shown in orange. b EC50 values of vidofludimus on wt Gal4-Nurr1 and mutants. Activation of wt Nurr1 and mutants was determined in uniform Gal4 hybrid reporter gene assays. Data are the mean ± S.E.M., n = 3. Activity data on wt Nurr1 have been reported previously23.

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